CID 2725889

286366-70-9

Structural Information

Molecular Formula
C14H13NOS3
SMILES
C1=CC=C(C=C1)C(=O)CC(C2=CSC=C2)SC(=S)N
InChI
InChI=1S/C14H13NOS3/c15-14(17)19-13(11-6-7-18-9-11)8-12(16)10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H2,15,17)
InChIKey
PEGKBRXZOKOCGM-UHFFFAOYSA-N
Compound name
(3-oxo-3-phenyl-1-thiophen-3-ylpropyl) carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

307.01593 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.02321 169.1
[M+Na]+ 330.00515 175.4
[M-H]- 306.00865 173.8
[M+NH4]+ 325.04975 185.1
[M+K]+ 345.97909 168.0
[M+H-H2O]+ 290.01319 162.7
[M+HCOO]- 352.01413 175.2
[M+CH3COO]- 366.02978 201.8
[M+Na-2H]- 327.99060 165.9
[M]+ 307.01538 168.4
[M]- 307.01648 168.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.